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added functional group tables for sphingolipids and sterols
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@dominik-kopczynski
dominik-kopczynski committed Nov 2, 2023
1 parent ea11d8c commit 57e88be
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Showing 3 changed files with 38 additions and 66 deletions.
62 changes: 16 additions & 46 deletions LipidCreator/CreatorGUI.Designer.cs
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38 changes: 21 additions & 17 deletions LipidCreator/CreatorGUI.cs
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Original file line number Diff line number Diff line change
Expand Up @@ -736,7 +736,7 @@ public void gmh_TheMouseMoved()
if (hoveredViews.Count > 0)
{
expandedView = hoveredViews[0];
expandedView.Height = 100;
expandedView.Height = 80;
expandedView.BringToFront();
expandedView.Update();
}
Expand Down Expand Up @@ -1431,8 +1431,7 @@ public void changeTabElements(int index)
slLCBTextbox.Text = currentSphingolipid.lcb.lengthInfo;
slDB2Textbox.Text = currentSphingolipid.lcb.dbInfo;
slLCBCombobox.SelectedIndex = currentSphingolipid.lcb.chainType;
slLCBHydroxyCombobox.SelectedIndex = currentSphingolipid.lcb.hydroxylCounts.First() - 2;
if (!currentSphingolipid.isLyso) slFAHydroxyCombobox.SelectedIndex = currentSphingolipid.fag.hydroxylCounts.First();
slFAFuncGroups.DataSource = currentSphingolipid.fag.functionalGroups;

slFATextbox.Text = currentSphingolipid.fag.lengthInfo;
slDB1Textbox.Text = currentSphingolipid.fag.dbInfo;
Expand All @@ -1451,6 +1450,7 @@ public void changeTabElements(int index)
updateRanges(currentSphingolipid.lcb, slDB2Textbox, 3);
updateRanges(currentSphingolipid.fag, slFATextbox, slFACombobox.SelectedIndex);
updateRanges(currentSphingolipid.fag, slDB1Textbox, 3);
updateFunctionalGroupGridView(currentSphingolipid.fag, slFAFuncGroups);
slPictureBox.SendToBack();
break;

Expand Down Expand Up @@ -1479,11 +1479,11 @@ public void changeTabElements(int index)

stFATextbox.Text = currentSTLipid.fag.lengthInfo;
stDBTextbox.Text = currentSTLipid.fag.dbInfo;
stHydroxylTextbox.Text = currentSTLipid.fag.hydroxylInfo;
stFAFuncGroups.DataSource = currentSTLipid.fag.functionalGroups;
stFACombobox.SelectedIndex = currentSTLipid.fag.chainType;
updateRanges(currentSTLipid.fag, stFATextbox, stFACombobox.SelectedIndex);
updateRanges(currentSTLipid.fag, stDBTextbox, 3);
updateRanges(currentSTLipid.fag, stHydroxylTextbox, 4);
updateFunctionalGroupGridView(currentSTLipid.fag, stFAFuncGroups);
break;


Expand Down Expand Up @@ -2605,9 +2605,8 @@ void slChangeLyso(bool lyso)
slFACombobox.Visible = false;
slFATextbox.Visible = false;
slDB1Textbox.Visible = false;
slFAHydroxyCombobox.Visible = false;
slFAFuncGroups.Visible = false;
slDB1Label.Visible = false;
slFAHydroxyLabel.Visible = false;
}
else
{
Expand All @@ -2619,9 +2618,8 @@ void slChangeLyso(bool lyso)
slFACombobox.Visible = true;
slFATextbox.Visible = true;
slDB1Textbox.Visible = true;
slFAHydroxyCombobox.Visible = true;
slFAFuncGroups.Visible = true;
slDB1Label.Visible = true;
slFAHydroxyLabel.Visible = true;
}

slHgList.Sort();
Expand Down Expand Up @@ -2696,8 +2694,7 @@ public void chContainsEsterCheckedChanged(Object sender, EventArgs e)
stFATextbox.Visible = ((Sterol)currentLipid).containsEster;
stDBTextbox.Visible = ((Sterol)currentLipid).containsEster;
stDBLabel.Visible = ((Sterol)currentLipid).containsEster;
stHydroxylTextbox.Visible = ((Sterol)currentLipid).containsEster;
stFAHydroxyLabel.Visible = ((Sterol)currentLipid).containsEster;
stFAFuncGroups.Visible = ((Sterol)currentLipid).containsEster;
}


Expand Down Expand Up @@ -3188,9 +3185,10 @@ public LipidCategory checkPropertiesValid()
else if (currentLipid is Sphingolipid)
{
bool hasOneHG = false;
Sphingolipid currentSphingolipid = (Sphingolipid)currentLipid;
foreach (string headgroup in currentLipid.headGroupNames)
{
if ( !(lipidCreator.headgroups[headgroup].attributes.Contains("lyso") ^ ((Sphingolipid)currentLipid).isLyso) )
if ( !(lipidCreator.headgroups[headgroup].attributes.Contains("lyso") ^ currentSphingolipid.isLyso) )
{
hasOneHG = true;
break;
Expand Down Expand Up @@ -3222,16 +3220,22 @@ public LipidCategory checkPropertiesValid()
MessageBox.Show("LCB double bond content not valid!", "Not registrable");
return LipidCategory.NoLipid;
}
if (currentSphingolipid.fag.functionalGroupCounts == null)
{
MessageBox.Show("A functional group content in fatty acid is not valid!", "Not registrable");
return LipidCategory.NoLipid;
}
return LipidCategory.Sphingolipid;
}


else if (currentLipid is Sterol)
{
Sterol currentSTLipid = (Sterol)currentLipid;
bool hasOneHG = false;
foreach (string headgroup in currentLipid.headGroupNames)
{
if ( !(lipidCreator.headgroups[headgroup].attributes.Contains("ester") ^ ((Sterol)currentLipid).containsEster) )
if ( !(lipidCreator.headgroups[headgroup].attributes.Contains("ester") ^ currentSTLipid.containsEster) )
{
hasOneHG = true;
break;
Expand All @@ -3252,9 +3256,9 @@ public LipidCategory checkPropertiesValid()
MessageBox.Show("FA double bond content not valid!", "Not registrable");
return LipidCategory.NoLipid;
}
if (stIsEster.Checked && stHydroxylTextbox.BackColor == alertColor)
if (stIsEster.Checked && currentSTLipid.fag.functionalGroupCounts == null)
{
MessageBox.Show("Hydroxyl content not valid!", "Not registrable");
MessageBox.Show("A functional group content in fatty acid is not valid!", "Not registrable");
return LipidCategory.NoLipid;
}
return LipidCategory.Sterollipid;
Expand Down Expand Up @@ -3525,7 +3529,7 @@ public DataRow createLipidsGridviewRow(Lipid currentRegisteredLipid)
headGroupNames.AddRange(currentSphingolipid.headGroupNames);
row["Building Block 1"] = "HG: " + String.Join(", ", currentSphingolipid.headGroupNames);
row["Building Block 2"] = FARepresentation(currentSphingolipid.lcb) + currentSphingolipid.lcb.lengthInfo + "; DB: " + currentSphingolipid.lcb.dbInfo + "; OH: " + currentSphingolipid.lcb.hydroxylCounts.First();
if (!currentSphingolipid.isLyso) row["Building Block 3"] = FARepresentation(currentSphingolipid.fag) + currentSphingolipid.fag.lengthInfo + "; DB: " + currentSphingolipid.fag.dbInfo + "; OH: " + currentSphingolipid.fag.hydroxylCounts.First();
if (!currentSphingolipid.isLyso) row["Building Block 3"] = FARepresentation(currentSphingolipid.fag) + currentSphingolipid.fag.lengthInfo + "; DB: " + currentSphingolipid.fag.dbInfo + currentSphingolipid.fag.functionalGroupsInfo();
}

else if (currentRegisteredLipid is Sterol)
Expand All @@ -3535,7 +3539,7 @@ public DataRow createLipidsGridviewRow(Lipid currentRegisteredLipid)
headGroupNames.AddRange(currentSTLipid.headGroupNames);
row["Building Block 1"] = "HG: " + String.Join(", ", currentSTLipid.headGroupNames);

if (currentSTLipid.containsEster) row["Building Block 2"] = FARepresentation(currentSTLipid.fag) + currentSTLipid.fag.lengthInfo + "; DB: " + currentSTLipid.fag.dbInfo + "; OH: " + currentSTLipid.fag.hydroxylInfo;
if (currentSTLipid.containsEster) row["Building Block 2"] = FARepresentation(currentSTLipid.fag) + currentSTLipid.fag.lengthInfo + "; DB: " + currentSTLipid.fag.dbInfo + currentSTLipid.fag.functionalGroupsInfo();
}

else if (currentRegisteredLipid is Mediator)
Expand Down
4 changes: 1 addition & 3 deletions LipidCreator/Sterol.cs
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Original file line number Diff line number Diff line change
Expand Up @@ -165,9 +165,7 @@ public override void computePrecursorData(IDictionary<String, Precursor> headgro
{
foreach (string headgroup in headGroupNames)
{
string key = "/" + Lipid.FAPrefix[fa.fattyAcidType];
key += Convert.ToString(fa.length) + ":" + Convert.ToString(fa.db);
if (fa.hydroxyl > 0) key += ";" + Convert.ToString(fa.hydroxyl);
string key = "/" + Lipid.FAPrefix[fa.fattyAcidType] + fa.ToString();

// goslin
csgoslin.LipidSpecies lipidSpecies = convertLipid(headgroup, new List<FattyAcid>{fa});
Expand Down

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